2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one

C30H29N5O5 — CID 135753569

About 2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 135753569) has the molecular formula C30H29N5O5 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 135753569
• Molecular Formula: C30H29N5O5
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.22
• IUPAC Name: 2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one
• SMILES: COc1ccc(C(OC[C@H]2CO[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H]2O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H29N5O5/c1-38-23-14-12-22(13-15-23)30(20-8-4-2-5-9-20,21-10-6-3-7-11-21)40-17-19-16-39-28(25(19)36)35-18-32-24-26(35)33-29(31)34-27(24)37/h2-15,18-19,25,28,36H,16-17H2,1H3,(H3,31,33,34,37)/t19-,25-,28-/m1/s1
• InChIKey: AGUQMQBONNUECJ-UUPLDMHLSA-N
• XLogP: 3.22
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one (CID 135753569) is 2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one is COc1ccc(C(OC[C@H]2CO[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H]2O)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one?

The InChIKey is AGUQMQBONNUECJ-UUPLDMHLSA-N. The full InChI is InChI=1S/C30H29N5O5/c1-38-23-14-12-22(13-15-23)30(20-8-4-2-5-9-20,21-10-6-3-7-11-21)40-17-19-16-39-28(25(19)36)35-18-32-24-26(35)33-29(31)34-27(24)37/h2-15,18-19,25,28,36H,16-17H2,1H3,(H3,31,33,34,37)/t19-,25-,28-/m1/s1.

What are the key properties of 2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 539.59 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135753569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).